[2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate

C41H54N4O14S2 — CID 143302160

About [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate

[2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate (PubChem CID 143302160) has the molecular formula C41H54N4O14S2 and a molecular weight of 891.03 g/mol. Its IUPAC name is [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate
• PubChem CID: 143302160
• Molecular Formula: C41H54N4O14S2
• Molecular Weight: 891.03 g/mol
• Exact Mass: 890.31
• IUPAC Name: [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate
• SMILES: COCCN(C)CC(=O)OCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12
• InChI: InChI=1S/C41H54N4O14S2/c1-26(2)18-45(61(49,50)31-10-11-34-35(17-31)57-25-56-34)19-36(58-39(47)23-54-38(46)20-44(4)13-15-51-5)33(43-41(48)59-37-22-55-40-32(37)12-14-52-40)16-28-6-8-30(9-7-28)53-21-29-24-60-27(3)42-29/h6-11,17,24,26,32-33,36-37,40H,12-16,18-23,25H2,1-5H3,(H,43,48)/t32-,33-,36+,37?,40+/m0/s1
• InChIKey: ITIWNIRYKCUVNO-FOIRTFJSSA-N
• XLogP: 3.54
• TPSA: 199.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.03
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate?

The IUPAC name of [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate (CID 143302160) is [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate.

What is the SMILES notation for [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate?

The canonical SMILES for [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate is COCCN(C)CC(=O)OCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12.

What is the InChIKey of [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate?

The InChIKey is ITIWNIRYKCUVNO-FOIRTFJSSA-N. The full InChI is InChI=1S/C41H54N4O14S2/c1-26(2)18-45(61(49,50)31-10-11-34-35(17-31)57-25-56-34)19-36(58-39(47)23-54-38(46)20-44(4)13-15-51-5)33(43-41(48)59-37-22-55-40-32(37)12-14-52-40)16-28-6-8-30(9-7-28)53-21-29-24-60-27(3)42-29/h6-11,17,24,26,32-33,36-37,40H,12-16,18-23,25H2,1-5H3,(H,43,48)/t32-,33-,36+,37?,40+/m0/s1.

What are the key properties of [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate?

[2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate has a molecular weight of 891.03 g/mol, XLogP of 3.54, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[2-methoxyethyl(methyl)amino]acetate is sourced from PubChem (CID 143302160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).